data_X2A # _chem_comp.id X2A _chem_comp.name "(6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H58 N6 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-16 _chem_comp.pdbx_modified_date 2015-03-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 871.031 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X2A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4MPU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal X2A O4 O4 O 0 1 N N N -20.284 7.320 15.984 8.468 -2.285 0.304 O4 X2A 1 X2A C30 C30 C 0 1 N N N -20.938 8.105 15.378 7.963 -1.474 -0.446 C30 X2A 2 X2A N4 N4 N 0 1 N N N -20.350 9.155 14.789 8.578 -0.298 -0.681 N4 X2A 3 X2A C35 C35 C 0 1 N N N -21.042 10.129 13.976 9.811 0.058 0.035 C35 X2A 4 X2A C34 C34 C 0 1 N N N -20.475 9.956 12.569 9.622 1.430 0.690 C34 X2A 5 X2A C33 C33 C 0 1 N N N -18.962 10.132 12.518 9.198 2.445 -0.375 C33 X2A 6 X2A C36 C36 C 0 1 Y N N -18.469 9.896 11.145 9.044 3.803 0.260 C36 X2A 7 X2A C41 C41 C 0 1 Y N N -18.364 10.958 10.312 8.131 3.989 1.281 C41 X2A 8 X2A C40 C40 C 0 1 Y N N -17.954 10.809 9.029 7.990 5.236 1.862 C40 X2A 9 X2A C39 C39 C 0 1 Y N N -17.635 9.611 8.526 8.760 6.295 1.423 C39 X2A 10 X2A C38 C38 C 0 1 Y N N -17.733 8.519 9.310 9.674 6.109 0.401 C38 X2A 11 X2A C42 C42 C 0 1 N N N -17.367 7.203 8.690 10.514 7.264 -0.079 C42 X2A 12 X2A N5 N5 N 0 1 N N N -16.248 6.619 9.321 11.761 7.317 0.696 N5 X2A 13 X2A C37 C37 C 0 1 Y N N -18.120 8.680 10.614 9.819 4.861 -0.176 C37 X2A 14 X2A C32 C32 C 0 1 N N N -18.270 9.280 13.538 7.864 2.015 -0.989 C32 X2A 15 X2A C31 C31 C 0 1 N N N -18.935 9.398 14.904 8.033 0.649 -1.663 C31 X2A 16 X2A C28 C28 C 0 1 Y N N -22.410 7.813 15.314 6.676 -1.779 -1.107 C28 X2A 17 X2A C27 C27 C 0 1 Y N N -22.812 6.566 14.895 6.516 -1.541 -2.473 C27 X2A 18 X2A C26 C26 C 0 1 Y N N -24.113 6.176 14.816 5.313 -1.827 -3.087 C26 X2A 19 X2A C25 C25 C 0 1 Y N N -25.086 7.045 15.173 4.264 -2.349 -2.353 C25 X2A 20 X2A C29 C29 C 0 1 Y N N -23.386 8.695 15.686 5.619 -2.311 -0.368 C29 X2A 21 X2A C24 C24 C 0 1 Y N N -24.702 8.296 15.596 4.413 -2.589 -0.993 C24 X2A 22 X2A N3 N3 N 0 1 N N N -25.668 9.139 15.898 3.348 -3.117 -0.255 N3 X2A 23 X2A C23 C23 C 0 1 N N N -26.243 9.228 17.061 2.078 -2.837 -0.609 C23 X2A 24 X2A O3 O3 O 0 1 N N N -26.780 8.346 17.734 1.858 -2.056 -1.511 O3 X2A 25 X2A C22 C22 C 0 1 N N S -26.272 10.659 17.357 0.931 -3.494 0.114 C22 X2A 26 X2A C43 C43 C 0 1 N N N -26.742 11.095 18.714 1.081 -5.017 0.075 C43 X2A 27 X2A O6 O6 O 0 1 N N N -28.076 11.592 18.604 2.135 -5.492 0.915 O6 X2A 28 X2A C46 C46 C 0 1 N N N -26.511 10.077 19.823 -0.246 -5.771 0.261 C46 X2A 29 X2A C45 C45 C 0 1 N N N -25.910 11.194 20.680 0.248 -6.747 -0.820 C45 X2A 30 X2A C44 C44 C 0 1 N N N -25.954 12.143 19.482 1.120 -5.596 -1.349 C44 X2A 31 X2A O2 O2 O 0 1 N N N -25.170 11.311 16.754 0.867 -3.030 1.482 O2 X2A 32 X2A C21 C21 C 0 1 N N N -25.518 11.860 15.484 0.205 -1.762 1.396 C21 X2A 33 X2A C49 C49 C 0 1 N N N -24.983 11.183 14.229 1.094 -0.535 1.599 C49 X2A 34 X2A C48 C48 C 0 1 N N N -24.262 12.469 13.864 0.701 -0.604 3.086 C48 X2A 35 X2A C47 C47 C 0 1 N N N -24.828 13.153 15.086 -0.577 -1.336 2.638 C47 X2A 36 X2A O5 O5 O 0 1 N N N -27.317 10.956 16.477 -0.328 -3.098 -0.473 O5 X2A 37 X2A C C C 0 1 N N R -27.013 11.979 15.600 -0.595 -1.790 0.088 C X2A 38 X2A O7 O7 O 0 1 N N N -27.722 11.758 14.371 -0.140 -0.765 -0.797 O7 X2A 39 X2A C1 C1 C 0 1 N N N -27.400 13.129 16.485 -2.067 -1.629 0.368 C1 X2A 40 X2A O O O 0 1 N N N -26.607 13.891 16.969 -2.695 -0.746 -0.176 O X2A 41 X2A N N N 0 1 N N N -28.666 13.121 16.796 -2.685 -2.467 1.225 N X2A 42 X2A C2 C2 C 0 1 Y N N -29.403 14.117 17.276 -4.069 -2.377 1.414 C2 X2A 43 X2A C7 C7 C 0 1 Y N N -29.114 14.800 18.459 -4.891 -2.014 0.359 C7 X2A 44 X2A C6 C6 C 0 1 Y N N -29.973 15.790 18.909 -6.270 -1.927 0.553 C6 X2A 45 X2A C5 C5 C 0 1 Y N N -31.107 16.030 18.180 -6.812 -2.205 1.809 C5 X2A 46 X2A C4 C4 C 0 1 Y N N -31.392 15.346 17.005 -5.985 -2.565 2.853 C4 X2A 47 X2A C3 C3 C 0 1 Y N N -30.538 14.385 16.560 -4.620 -2.657 2.659 C3 X2A 48 X2A C8 C8 C 0 1 N N N -29.752 16.604 20.155 -7.154 -1.540 -0.567 C8 X2A 49 X2A O1 O1 O 0 1 N N N -29.822 17.778 20.066 -6.942 -1.970 -1.684 O1 X2A 50 X2A N1 N1 N 0 1 N N N -29.507 16.039 21.330 -8.194 -0.711 -0.350 N1 X2A 51 X2A C13 C13 C 0 1 N N N -29.043 16.783 22.456 -8.381 -0.073 0.960 C13 X2A 52 X2A C12 C12 C 0 1 N N N -30.200 16.806 23.455 -8.502 1.441 0.758 C12 X2A 53 X2A C11 C11 C 0 1 N N N -30.530 15.399 23.898 -9.618 1.730 -0.248 C11 X2A 54 X2A C10 C10 C 0 1 N N N -30.788 14.546 22.671 -9.273 1.090 -1.594 C10 X2A 55 X2A C9 C9 C 0 1 N N N -29.690 14.629 21.613 -9.158 -0.423 -1.421 C9 X2A 56 X2A C14 C14 C 0 1 Y N N -31.644 15.273 24.866 -9.762 3.220 -0.423 C14 X2A 57 X2A C19 C19 C 0 1 Y N N -31.596 14.310 25.843 -8.695 3.968 -0.884 C19 X2A 58 X2A C18 C18 C 0 1 Y N N -32.623 14.142 26.721 -8.827 5.335 -1.044 C18 X2A 59 X2A C17 C17 C 0 1 Y N N -33.717 14.951 26.596 -10.026 5.953 -0.744 C17 X2A 60 X2A C16 C16 C 0 1 Y N N -33.781 15.923 25.645 -11.093 5.206 -0.283 C16 X2A 61 X2A C15 C15 C 0 1 Y N N -32.736 16.055 24.770 -10.963 3.838 -0.128 C15 X2A 62 X2A C20 C20 C 0 1 N N N -35.041 16.757 25.555 -12.401 5.880 0.044 C20 X2A 63 X2A N2 N2 N 0 1 N N N -34.829 18.104 25.966 -13.252 5.905 -1.153 N2 X2A 64 X2A H1 H1 H 0 1 N N N -20.849 11.147 14.346 10.016 -0.688 0.803 H1 X2A 65 X2A H2 H2 H 0 1 N N N -22.125 9.936 13.981 10.643 0.098 -0.667 H2 X2A 66 X2A H3 H3 H 0 1 N N N -20.939 10.704 11.909 8.850 1.364 1.457 H3 X2A 67 X2A H4 H4 H 0 1 N N N -20.724 8.946 12.211 10.560 1.749 1.144 H4 X2A 68 X2A H5 H5 H 0 1 N N N -18.751 11.182 12.771 9.958 2.492 -1.154 H5 X2A 69 X2A H6 H6 H 0 1 N N N -18.612 11.944 10.677 7.529 3.162 1.624 H6 X2A 70 X2A H7 H7 H 0 1 N N N -17.883 11.681 8.395 7.276 5.381 2.660 H7 X2A 71 X2A H8 H8 H 0 1 N N N -17.302 9.520 7.503 8.649 7.269 1.876 H8 X2A 72 X2A H9 H9 H 0 1 N N N -18.223 6.518 8.778 10.748 7.129 -1.135 H9 X2A 73 X2A H10 H10 H 0 1 N N N -17.133 7.363 7.627 9.963 8.195 0.056 H10 X2A 74 X2A H11 H11 H 0 1 N N N -16.035 5.746 8.882 12.259 6.441 0.639 H11 X2A 75 X2A H12 H12 H 0 1 N N N -15.463 7.233 9.241 12.343 8.084 0.393 H12 X2A 76 X2A H14 H14 H 0 1 N N N -18.152 7.810 11.253 10.533 4.716 -0.974 H14 X2A 77 X2A H15 H15 H 0 1 N N N -18.306 8.230 13.212 7.109 1.943 -0.206 H15 X2A 78 X2A H16 H16 H 0 1 N N N -17.221 9.602 13.621 7.551 2.750 -1.731 H16 X2A 79 X2A H17 H17 H 0 1 N N N -18.493 8.659 15.589 8.723 0.743 -2.502 H17 X2A 80 X2A H18 H18 H 0 1 N N N -18.771 10.410 15.302 7.068 0.291 -2.019 H18 X2A 81 X2A H19 H19 H 0 1 N N N -22.050 5.855 14.612 7.333 -1.133 -3.050 H19 X2A 82 X2A H20 H20 H 0 1 N N N -24.366 5.184 14.472 5.191 -1.642 -4.144 H20 X2A 83 X2A H21 H21 H 0 1 N N N -26.128 6.766 15.127 3.325 -2.570 -2.839 H21 X2A 84 X2A H22 H22 H 0 1 N N N -23.131 9.682 16.042 5.739 -2.502 0.688 H22 X2A 85 X2A H23 H23 H 0 1 N N N -25.983 9.758 15.178 3.523 -3.684 0.512 H23 X2A 86 X2A H24 H24 H 0 1 N N N -28.382 11.871 19.459 2.244 -6.453 0.903 H24 X2A 87 X2A H25 H25 H 0 1 N N N -27.432 9.636 20.233 -0.354 -6.228 1.245 H25 X2A 88 X2A H26 H26 H 0 1 N N N -25.805 9.275 19.563 -1.122 -5.195 -0.037 H26 X2A 89 X2A H27 H27 H 0 1 N N N -24.895 10.981 21.046 0.823 -7.583 -0.424 H27 X2A 90 X2A H28 H28 H 0 1 N N N -26.546 11.505 21.522 -0.532 -7.060 -1.514 H28 X2A 91 X2A H29 H29 H 0 1 N N N -24.969 12.375 19.051 0.618 -4.971 -2.088 H29 X2A 92 X2A H30 H30 H 0 1 N N N -26.503 13.078 19.665 2.114 -5.911 -1.665 H30 X2A 93 X2A H31 H31 H 0 1 N N N -25.761 10.882 13.512 2.151 -0.726 1.416 H31 X2A 94 X2A H32 H32 H 0 1 N N N -24.315 10.331 14.425 0.730 0.357 1.090 H32 X2A 95 X2A H33 H33 H 0 1 N N N -23.165 12.383 13.868 1.370 -1.222 3.685 H33 X2A 96 X2A H34 H34 H 0 1 N N N -24.591 12.911 12.912 0.511 0.372 3.533 H34 X2A 97 X2A H35 H35 H 0 1 N N N -24.067 13.496 15.803 -1.411 -0.668 2.423 H35 X2A 98 X2A H36 H36 H 0 1 N N N -25.518 13.980 14.860 -0.855 -2.168 3.287 H36 X2A 99 X2A H37 H37 H 0 1 N N N -28.655 11.849 14.523 -0.611 -0.736 -1.641 H37 X2A 100 X2A H38 H38 H 0 1 N N N -29.144 12.254 16.655 -2.171 -3.131 1.709 H38 X2A 101 X2A H39 H39 H 0 1 N N N -28.224 14.558 19.021 -4.466 -1.800 -0.610 H39 X2A 102 X2A H40 H40 H 0 1 N N N -31.804 16.777 18.531 -7.879 -2.138 1.963 H40 X2A 103 X2A H41 H41 H 0 1 N N N -32.288 15.576 16.447 -6.406 -2.780 3.824 H41 X2A 104 X2A H42 H42 H 0 1 N N N -30.753 13.840 15.653 -3.977 -2.940 3.481 H42 X2A 105 X2A H43 H43 H 0 1 N N N -28.164 16.294 22.901 -9.291 -0.453 1.424 H43 X2A 106 X2A H44 H44 H 0 1 N N N -28.779 17.807 22.154 -7.525 -0.290 1.598 H44 X2A 107 X2A H45 H45 H 0 1 N N N -29.913 17.406 24.331 -8.737 1.917 1.710 H45 X2A 108 X2A H46 H46 H 0 1 N N N -31.084 17.254 22.978 -7.558 1.833 0.378 H46 X2A 109 X2A H47 H47 H 0 1 N N N -29.629 14.996 24.383 -10.556 1.316 0.122 H47 X2A 110 X2A H48 H48 H 0 1 N N N -31.733 14.874 22.214 -10.057 1.316 -2.316 H48 X2A 111 X2A H49 H49 H 0 1 N N N -30.880 13.498 22.992 -8.323 1.486 -1.952 H49 X2A 112 X2A H50 H50 H 0 1 N N N -29.997 14.094 20.702 -8.813 -0.871 -2.353 H50 X2A 113 X2A H51 H51 H 0 1 N N N -28.756 14.193 21.997 -10.132 -0.833 -1.155 H51 X2A 114 X2A H52 H52 H 0 1 N N N -30.727 13.673 25.917 -7.758 3.485 -1.118 H52 X2A 115 X2A H53 H53 H 0 1 N N N -32.574 13.390 27.495 -7.993 5.919 -1.404 H53 X2A 116 X2A H54 H54 H 0 1 N N N -34.551 14.816 27.268 -10.129 7.021 -0.869 H54 X2A 117 X2A H55 H55 H 0 1 N N N -32.789 16.799 23.989 -11.798 3.253 0.228 H55 X2A 118 X2A H56 H56 H 0 1 N N N -35.392 16.756 24.512 -12.905 5.328 0.837 H56 X2A 119 X2A H57 H57 H 0 1 N N N -35.810 16.307 26.201 -12.210 6.900 0.376 H57 X2A 120 X2A H58 H58 H 0 1 N N N -35.685 18.615 25.890 -13.391 4.975 -1.517 H58 X2A 121 X2A H59 H59 H 0 1 N N N -34.516 18.117 26.916 -14.135 6.353 -0.959 H59 X2A 122 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal X2A C39 C40 DOUB Y N 1 X2A C39 C38 SING Y N 2 X2A C42 C38 SING N N 3 X2A C42 N5 SING N N 4 X2A C40 C41 SING Y N 5 X2A C38 C37 DOUB Y N 6 X2A C41 C36 DOUB Y N 7 X2A C37 C36 SING Y N 8 X2A C36 C33 SING N N 9 X2A C33 C34 SING N N 10 X2A C33 C32 SING N N 11 X2A C34 C35 SING N N 12 X2A C32 C31 SING N N 13 X2A C48 C49 SING N N 14 X2A C48 C47 SING N N 15 X2A C35 N4 SING N N 16 X2A C49 C21 SING N N 17 X2A O7 C SING N N 18 X2A N4 C31 SING N N 19 X2A N4 C30 SING N N 20 X2A C26 C27 DOUB Y N 21 X2A C26 C25 SING Y N 22 X2A C27 C28 SING Y N 23 X2A C47 C21 SING N N 24 X2A C25 C24 DOUB Y N 25 X2A C28 C30 SING N N 26 X2A C28 C29 DOUB Y N 27 X2A C30 O4 DOUB N N 28 X2A C21 C SING N N 29 X2A C21 O2 SING N N 30 X2A C24 C29 SING Y N 31 X2A C24 N3 SING N N 32 X2A C O5 SING N N 33 X2A C C1 SING N N 34 X2A N3 C23 SING N N 35 X2A O5 C22 SING N N 36 X2A C1 N SING N N 37 X2A C1 O DOUB N N 38 X2A C3 C4 DOUB Y N 39 X2A C3 C2 SING Y N 40 X2A O2 C22 SING N N 41 X2A N C2 SING N N 42 X2A C4 C5 SING Y N 43 X2A C23 C22 SING N N 44 X2A C23 O3 DOUB N N 45 X2A C2 C7 DOUB Y N 46 X2A C22 C43 SING N N 47 X2A C5 C6 DOUB Y N 48 X2A C7 C6 SING Y N 49 X2A O6 C43 SING N N 50 X2A C43 C44 SING N N 51 X2A C43 C46 SING N N 52 X2A C6 C8 SING N N 53 X2A C44 C45 SING N N 54 X2A C46 C45 SING N N 55 X2A O1 C8 DOUB N N 56 X2A C8 N1 SING N N 57 X2A N1 C9 SING N N 58 X2A N1 C13 SING N N 59 X2A C9 C10 SING N N 60 X2A C13 C12 SING N N 61 X2A C10 C11 SING N N 62 X2A C12 C11 SING N N 63 X2A C11 C14 SING N N 64 X2A C15 C14 DOUB Y N 65 X2A C15 C16 SING Y N 66 X2A C14 C19 SING Y N 67 X2A C20 C16 SING N N 68 X2A C20 N2 SING N N 69 X2A C16 C17 DOUB Y N 70 X2A C19 C18 DOUB Y N 71 X2A C17 C18 SING Y N 72 X2A C35 H1 SING N N 73 X2A C35 H2 SING N N 74 X2A C34 H3 SING N N 75 X2A C34 H4 SING N N 76 X2A C33 H5 SING N N 77 X2A C41 H6 SING N N 78 X2A C40 H7 SING N N 79 X2A C39 H8 SING N N 80 X2A C42 H9 SING N N 81 X2A C42 H10 SING N N 82 X2A N5 H11 SING N N 83 X2A N5 H12 SING N N 84 X2A C37 H14 SING N N 85 X2A C32 H15 SING N N 86 X2A C32 H16 SING N N 87 X2A C31 H17 SING N N 88 X2A C31 H18 SING N N 89 X2A C27 H19 SING N N 90 X2A C26 H20 SING N N 91 X2A C25 H21 SING N N 92 X2A C29 H22 SING N N 93 X2A N3 H23 SING N N 94 X2A O6 H24 SING N N 95 X2A C46 H25 SING N N 96 X2A C46 H26 SING N N 97 X2A C45 H27 SING N N 98 X2A C45 H28 SING N N 99 X2A C44 H29 SING N N 100 X2A C44 H30 SING N N 101 X2A C49 H31 SING N N 102 X2A C49 H32 SING N N 103 X2A C48 H33 SING N N 104 X2A C48 H34 SING N N 105 X2A C47 H35 SING N N 106 X2A C47 H36 SING N N 107 X2A O7 H37 SING N N 108 X2A N H38 SING N N 109 X2A C7 H39 SING N N 110 X2A C5 H40 SING N N 111 X2A C4 H41 SING N N 112 X2A C3 H42 SING N N 113 X2A C13 H43 SING N N 114 X2A C13 H44 SING N N 115 X2A C12 H45 SING N N 116 X2A C12 H46 SING N N 117 X2A C11 H47 SING N N 118 X2A C10 H48 SING N N 119 X2A C10 H49 SING N N 120 X2A C9 H50 SING N N 121 X2A C9 H51 SING N N 122 X2A C19 H52 SING N N 123 X2A C18 H53 SING N N 124 X2A C17 H54 SING N N 125 X2A C15 H55 SING N N 126 X2A C20 H56 SING N N 127 X2A C20 H57 SING N N 128 X2A N2 H58 SING N N 129 X2A N2 H59 SING N N 130 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor X2A SMILES ACDLabs 12.01 "O=C(N2CCC(c1cccc(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN)CC7)ccc8)C9(O)CCC9" X2A InChI InChI 1.03 ;InChI=1S/C50H58N6O8/c51-31-33-7-1-9-37(27-33)35-15-23-55(24-16-35)43(57)39-11-3-13-41(29-39)53-45(59)49(62)48(21-6-22-48)63-50(64-49,47(61)19-5-20-47)46(60)54-42-14-4-12-40(30-42)44(58)56-25-17-36(18-26-56)38-10-2-8-34(28-38)32-52/h1-4,7-14,27-30,35-36,61-62H,5-6,15-26,31-32,51-52H2,(H,53,59)(H,54,60)/t49-,50+/m0/s1 ; X2A InChIKey InChI 1.03 SNRGDRCFKQFZAO-LOYCUKJKSA-N X2A SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(NC(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9(O)CCC9)c3" X2A SMILES CACTVS 3.385 "NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(NC(=O)[C]4(O)O[C](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[CH](CC7)c8cccc(CN)c8)C9(O)CCC9)c3" X2A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C2CCN(CC2)C(=O)c3cccc(c3)NC(=O)[C@]4(C5(CCC5)O[C@@](O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)C9(CCC9)O)O)CN" X2A SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C2CCN(CC2)C(=O)c3cccc(c3)NC(=O)C4(C5(CCC5)OC(O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)C9(CCC9)O)O)CN" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier X2A "SYSTEMATIC NAME" ACDLabs 12.01 "(6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide" X2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(6S,8R)-N6,N8-bis[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonylphenyl]-8-oxidanyl-6-(1-oxidanylcyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X2A "Create component" 2013-09-16 RCSB X2A "Initial release" 2015-03-18 RCSB #